54644054 -OEChem-04192418223D 62 65 0 1 0 0 0 0 0999 V2000 -1.3748 2.2000 0.8731 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2451 0.7015 3.1587 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6627 1.7233 -0.1442 O 0 0 0 0 0 0 0 0 0 0 0 0 9.3380 -1.4588 -0.3150 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7874 0.3978 0.1235 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7268 1.7589 -0.0279 N 0 0 0 0 0 0 0 0 0 0 0 0 3.8503 -0.6087 0.0490 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5401 1.7580 -1.0965 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9279 0.5031 -1.2958 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8207 1.4684 0.1051 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.8549 2.4003 -0.4588 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4088 1.7782 -1.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4127 1.1415 0.9631 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7029 2.8202 -1.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9325 3.4742 -0.4080 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0597 0.9893 2.4401 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 3.0416 0.4669 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1652 0.6084 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5714 0.5083 0.4855 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3433 -0.2749 -0.3353 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2450 -0.8246 -0.0429 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5175 -1.6869 -0.2150 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7568 -2.1202 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 0.2581 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4940 -2.4723 0.3153 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7101 -2.2810 -0.6276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1322 -2.3330 -0.0603 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4843 0.0453 -0.2989 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9960 -1.2502 -0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6630 -3.8519 0.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8792 -3.6605 -0.5101 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8557 -4.4460 0.0202 C 0 0 0 0 0 0 0 0 0 0 0 0 10.1641 -0.3075 -0.4828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2976 2.3717 0.5092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2681 1.4583 -0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0620 0.8610 -1.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2699 2.1351 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8959 0.2157 0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2903 3.7785 -1.0303 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0539 2.9586 -2.3994 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5239 4.4031 0.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2870 3.6928 -1.4225 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3553 1.9206 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6536 0.1760 2.6029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4471 -0.5584 0.1575 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9158 3.7820 0.4514 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8182 2.8576 1.5065 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9990 0.6136 4.0953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9557 0.3073 1.3515 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2852 -1.4455 0.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0946 -2.9726 0.1590 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7879 1.2881 -0.2732 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5480 -2.0426 0.6358 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5227 -1.6880 -1.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5250 -3.3444 -0.0024 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0993 0.9298 -0.4265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8653 -4.4642 0.8433 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8080 -4.1233 -0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9872 -5.5202 0.1112 H 0 0 0 0 0 0 0 0 0 0 0 0 11.2001 -0.6580 -0.5350 H 0 0 0 0 0 0 0 0 0 0 0 0 10.0972 0.3649 0.3792 H 0 0 0 0 0 0 0 0 0 0 0 0 9.9522 0.2056 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 13 1 0 0 0 0 2 16 1 0 0 0 0 2 48 1 0 0 0 0 3 18 2 0 0 0 0 4 29 1 0 0 0 0 4 33 1 0 0 0 0 5 10 1 0 0 0 0 5 18 1 0 0 0 0 5 45 1 0 0 0 0 6 8 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 7 18 1 0 0 0 0 7 21 1 0 0 0 0 7 50 1 0 0 0 0 8 9 2 0 0 0 0 9 20 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 34 1 0 0 0 0 11 14 1 0 0 0 0 11 15 1 0 0 0 0 11 35 1 0 0 0 0 12 14 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 14 39 1 0 0 0 0 14 40 1 0 0 0 0 15 17 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 19 20 2 0 0 0 0 19 49 1 0 0 0 0 20 22 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 22 25 2 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 51 1 0 0 0 0 24 28 2 0 0 0 0 24 52 1 0 0 0 0 25 30 1 0 0 0 0 25 53 1 0 0 0 0 26 31 2 0 0 0 0 26 54 1 0 0 0 0 27 29 2 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 30 32 2 0 0 0 0 30 57 1 0 0 0 0 31 32 1 0 0 0 0 31 58 1 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 33 62 1 0 0 0 0 M END > 54644054 > 1 > 1 44 42 7 46 51 35 43 10 16 21 58 55 2 61 29 17 8 13 5 40 64 52 20 65 23 34 60 24 49 25 57 4 56 22 15 31 14 53 48 36 47 19 45 67 33 18 63 54 27 12 39 37 69 41 38 71 72 11 50 3 70 62 9 30 6 66 32 26 68 28 59 > 43 1 -0.56 10 0.3 11 0.28 13 0.28 16 0.28 17 0.26 18 0.69 19 -0.3 2 -0.68 20 0.17 21 0.12 22 0.05 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 4 -0.36 45 0.37 48 0.4 49 0.15 5 -0.73 50 0.37 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 0.31 7 -0.55 8 -0.42 9 -0.23 > 11.2 > 11 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 5 6 8 9 19 20 rings 6 1 10 11 12 13 14 rings 6 21 23 24 27 28 29 rings 6 22 25 26 30 31 32 rings > 33 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0341CD5600000001 > 84.3679 > 55.88 > 100830 39 18410855460197370479 10100884 174 18334011731089076450 10391435 84 18337941359543952216 11135609 99 18341331183962230652 11315621 246 18334008363760382549 11477941 20 16153705401672430149 11497681 19 18335701676318513972 11607047 191 17201659749193190609 117089 54 18190745439363088043 11761917 116 18339083808276635878 11763389 116 17988645172875478838 12124843 1 17751067223631732511 12373685 5 17676485009378281546 12522641 126 18042693974037625604 12522641 68 17174597378207590293 12633257 1 15697161915128426733 13165053 68 18264774440806314452 13257819 101 11891329838027962681 13347071 3 18412826914801122086 1361 4 18337952277979092326 13782708 43 18201997741975398376 13914758 101 9367337146859371700 14040221 137 12966586196799271307 14178184 131 18059288872237706631 14340393 91 18334292084625349401 14856354 85 18200875063331613757 15082195 135 17678749053542795452 15152005 1 18124312976804241735 15183329 4 17530959198590302170 15461852 350 18409738335942077892 15467298 65 18116703024356598010 15510800 12 18131359609196729031 16989713 51 18334293154140382404 17909252 39 18049446143462515321 18608769 82 18410009906386483140 20982279 24 16629700436090201774 21424621 283 10519988170862156220 21756936 100 8646769976280941369 21796203 349 15625944304085099978 21867126 195 17844802770957130447 2838139 119 7925622298065227666 395649 100 18335421262135343478 437795 160 18410282602898434266 44280117 145 18409451375585787588 44426695 248 15768928120503013854 44802255 64 17823689765025337861 4625314 4 18336546024092390780 484989 97 18343582971471236448 54039377 194 18187372051915403491 54583773 228 18336833091596328500 58083652 198 15625928863788784865 6009941 240 18201156555809492157 6376802 90 18054797173800929245 6691757 9 18200317603248457481 70634741 139 18413389821882919952 > 630.74 27.22 4.85 1.34 55.42 2.61 -1.02 26.01 6.45 -11.3 0.52 -0.93 -0.76 0.02 > 1340.945 > 349.2 > 2 5 10 $$$$